CID 386801

Nsc679509

Structural Information

Molecular Formula
C22H22ClN5O2
SMILES
CC1=C(C=C(C=C1)N=NC2=C(N(N=C2C)C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C)C
InChI
InChI=1S/C22H22ClN5O2/c1-13-5-8-19(11-14(13)2)25-26-22-15(3)27-28(16(22)4)21(30)12-20(29)24-18-9-6-17(23)7-10-18/h5-11H,12H2,1-4H3,(H,24,29)
InChIKey
JCJLRIFZRJZLCG-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-[4-[(3,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1462 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15348 205.4
[M+Na]+ 446.13542 214.1
[M-H]- 422.13892 216.2
[M+NH4]+ 441.18002 216.2
[M+K]+ 462.10936 208.3
[M+H-H2O]+ 406.14346 194.6
[M+HCOO]- 468.14440 226.7
[M+CH3COO]- 482.16005 239.0
[M+Na-2H]- 444.12087 204.3
[M]+ 423.14565 212.0
[M]- 423.14675 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.